Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.80000000000 -4.00642172000 4P 4 1 6.00 0.00000000000 2.00000000000 -2.38875760100 4D 4 2 2.00 0.00000000000 2.20000000000 -0.27466088600 5S 5 0 2.00 0.00000000000 1.80000000000 -0.33774271100 5P 5 1 0.00 0.00000000000 2.00000000000 -0.11395862000 0 Version Number Zr Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 12.00000000000 Z valence -98.70135103890 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 887 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 4D 2 2.00 5S 0 2.00 5P 1 0.00 0.00000000000E+00 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3.32189623165E-05 3.49580382139E-05 3.67880155281E-05 3.87136390580E-05 4.07399029934E-05 4.28720592093E-05 4.51156354166E-05 4.74764461239E-05 4.99606104725E-05 5.25745642595E-05 5.53250816767E-05 5.82192862423E-05 6.12646769723E-05 6.44691390352E-05 6.78409728504E-05 7.13889065977E-05 7.51221288824E-05 7.90502987284E-05 8.31835883963E-05 8.75326902962E-05 9.21088599370E-05 9.69239354080E-05 1.01990372984E-04 1.07321275453E-04 1.12930429746E-04 1.18832337862E-04 1.25042258461E-04 1.31576242331E-04 1.38451176684E-04 1.45684824515E-04 1.53295876816E-04 1.61303991921E-04 1.69729852400E-04 1.78595216431E-04 1.87922971402E-04 1.97737194529E-04 2.08063215347E-04 2.18927676319E-04 2.30358606348E-04 2.42385488215E-04 2.55039336826E-04 2.68352773043E-04 2.82360117350E-04 2.97097464424E-04 3.12602783878E-04 3.28916016711E-04 3.46079170664E-04 3.64136434090E-04 3.83134284098E-04 4.03121606557E-04 4.24149819630E-04 4.46273002711E-04 4.69548036483E-04 4.94034745785E-04 5.19796048158E-04 5.46898119283E-04 5.75410552153E-04 6.05406542065E-04 6.36963061514E-04 6.70161063915E-04 7.05085675591E-04 7.41826427079E-04 7.80477457169E-04 8.21137768944E-04 8.63911463020E-04 9.08908007619E-04 9.56242510397E-04 1.00603599988E-03 1.05841574047E-03 1.11351553442E-03 1.17147606889E-03 1.23244525438E-03 1.29657860089E-03 1.36403959592E-03 1.43500011645E-03 1.50964084723E-03 1.58815172699E-03 1.67073242705E-03 1.75759282260E-03 1.84895352754E-03 1.94504642153E-03 2.04611522213E-03 2.15241607875E-03 2.26421819621E-03 2.38180448931E-03 2.50547226716E-03 2.63553394755E-03 2.77231782523E-03 2.91616884227E-03 3.06744942866E-03 3.22654036573E-03 3.39384169739E-03 3.56977366936E-03 3.75477774893E-03 3.94931764104E-03 4.15388040490E-03 4.36897757972E-03 4.59514639054E-03 4.83295100078E-03 5.08298381733E-03 5.34586685598E-03 5.62225319007E-03 5.91282842773E-03 6.21831229128E-03 6.53946024055E-03 6.87706518993E-03 7.23195928071E-03 7.60501575213E-03 7.99715087230E-03 8.40932597528E-03 8.84254956337E-03 9.29787950986E-03 9.77642536271E-03 1.02793507250E-02 1.08078757413E-02 1.13632797008E-02 1.19469037057E-02 1.25601535089E-02 1.32045023801E-02 1.38814941711E-02 1.45927464121E-02 1.53399536053E-02 1.61248905663E-02 1.69494159395E-02 1.78154758151E-02 1.87251074550E-02 1.96804431892E-02 2.06837143884E-02 2.17372556045E-02 2.28435088083E-02 2.40050277689E-02 2.52244825665E-02 2.65046642041E-02 2.78484893575E-02 2.92590052395E-02 3.07393945714E-02 3.22929806831E-02 3.39232326563E-02 3.56337706441E-02 3.74283711979E-02 3.93109727079E-02 4.12856808867E-02 4.33567743146E-02 4.55287099667E-02 4.78061288390E-02 5.01938614149E-02 5.26969333015E-02 5.53205705487E-02 5.80702051453E-02 6.09514801095E-02 6.39702547024E-02 6.71326091199E-02 7.04448492691E-02 7.39135109044E-02 7.75453636877E-02 8.13474146056E-02 8.53269111116E-02 8.94913434222E-02 9.38484465225E-02 9.84062010792E-02 1.03172833851E-01 1.08156816865E-01 1.13366865874E-01 1.18811937277E-01 1.24501224156E-01 1.30444150477E-01 1.36650363981E-01 1.43129727254E-01 1.49892306699E-01 1.56948359720E-01 1.64308319191E-01 1.71982775772E-01 1.79982457126E-01 1.88318204427E-01 1.97000945320E-01 2.06041663634E-01 2.15451364979E-01 2.25241038551E-01 2.35421614086E-01 2.46003914569E-01 2.56998603247E-01 2.68416125750E-01 2.80266645873E-01 2.92559975576E-01 3.05305498044E-01 3.18512083956E-01 3.32188000427E-01 3.46340811778E-01 3.60977272780E-01 3.76103212583E-01 3.91723410391E-01 4.07841461270E-01 4.24459632779E-01 4.41578711293E-01 4.59197838393E-01 4.77314336663E-01 4.95923525070E-01 5.15018523475E-01 5.34590046824E-01 5.54626188331E-01 5.75112192900E-01 5.96030219895E-01 6.17359097133E-01 6.39074065352E-01 6.61146515352E-01 6.83543717854E-01 7.06228547848E-01 7.29159205316E-01 7.52288933301E-01 7.75565736733E-01 7.98932103417E-01 8.22324731041E-01 8.45674262910E-01 8.68905036715E-01 8.91934850043E-01 9.14674748200E-01 9.37028838440E-01 9.58894137976E-01 9.80160460337E-01 1.00071034886E+00 1.02041906313E+00 1.03915462771E+00 1.05677795077E+00 1.07314302251E+00 1.08809720204E+00 1.10148160324E+00 1.11313158969E+00 1.12287738836E+00 1.13054483352E+00 1.13595625005E+00 1.13893148675E+00 1.13928910854E+00 1.13684775656E+00 1.13142768270E+00 1.12285246554E+00 1.11095091049E+00 1.09555913696E+00 1.07652285049E+00 1.05369979664E+00 1.02696238747E+00 9.96200489382E-01 9.61324354312E-01 9.22267672550E-01 8.78990718018E-01 8.31483552209E-01 7.79769244346E-01 7.23907059985E-01 6.63995561573E-01 6.00175558077E-01 5.32632832975E-01 4.61600573011E-01 3.87361414458E-01 3.10249016823E-01 2.30649071280E-01 1.48999647011E-01 6.57907784932E-02 -1.84368020848E-02 -1.03093879395E-01 -1.87546001928E-01 -2.71117837097E-01 -3.53098698429E-01 -4.32749292858E-01 -5.09309719632E-01 -5.82008733499E-01 -6.50074266322E-01 -7.12745185096E-01 -7.69284253348E-01 -8.18992259389E-01 -8.61223287833E-01 -8.95401140867E-01 -9.21036978010E-01 -9.37748342270E-01 -9.45279894314E-01 -9.43526398350E-01 -9.32558815856E-01 -9.12654789239E-01 -8.84335371088E-01 -8.48410605367E-01 -8.06037553082E-01 -7.59245170155E-01 -7.05978422509E-01 -6.46335003726E-01 -5.80256412171E-01 -5.07823745126E-01 -4.29432050742E-01 -3.46069111169E-01 -2.59723407867E-01 -1.73985504888E-01 -9.49073829051E-02 -3.20573257286E-02 -1.48864661077E-03 1.63757308187E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 4.21016882512E-01 1 2 -1.48966720955E+00 2 2 -2.14735724405E+00 3 3 4.38513439123E+00 3 4 3.98999985285E+00 4 4 4.73606453079E+00 5 5 1.06278010677E+01 5 6 -1.16148597564E+01 6 6 1.32641641072E+01 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) -4.25336934071E-01 Q_int 0.00000000000E+00 -6.20610514621E-12 -2.52505727792E-11 -5.77918580871E-11 -1.04514808132E-10 -1.66131634877E-10 -2.43382922848E-10 -3.37038672625E-10 -4.47899381436E-10 -5.76797162140E-10 -7.24596901943E-10 -8.92197462242E-10 -1.08053292103E-09 -1.29057385936E-09 -1.52332869338E-09 -1.77984505358E-09 -2.06121121284E-09 -2.36855756504E-09 -2.70305815596E-09 -3.06593226831E-09 -3.45844606279E-09 -3.88191427709E-09 -4.33770198492E-09 -4.82722641710E-09 -5.35195884695E-09 -5.91342654210E-09 -6.51321478514E-09 -7.15296896554E-09 -7.83439674519E-09 -8.55927030020E-09 -9.32942864165E-09 -1.01467800180E-08 -1.10133044020E-08 -1.19310560649E-08 -1.29021662417E-08 -1.39288458892E-08 -1.50133885415E-08 -1.61581732661E-08 -1.73656677225E-08 -1.86384313300E-08 -1.99791185449E-08 -2.13904822535E-08 -2.28753772843E-08 -2.44367640427E-08 -2.60777122732E-08 -2.78014049541E-08 -2.96111423274E-08 -3.15103460710E-08 -3.35025636159E-08 -3.55914726156E-08 -3.77808855709E-08 -4.00747546169E-08 -4.24771764775E-08 -4.49923975928E-08 -4.76248194259E-08 -5.03790039554E-08 -5.32596793592E-08 -5.62717458975E-08 -5.94202820006E-08 -6.27105505698E-08 -6.61480054978E-08 -6.97382984170E-08 -7.34872856832E-08 -7.74010356027E-08 -8.14858359116E-08 -8.57482015161E-08 -9.01948825023E-08 -9.48328724255E-08 -9.96694168883E-08 -1.04712022417E-07 -1.09968465650E-07 -1.15446802840E-07 -1.21155379696E-07 -1.27102841559E-07 -1.33298143940E-07 -1.39750563416E-07 -1.46469708916E-07 -1.53465533391E-07 -1.60748345890E-07 -1.68328824067E-07 -1.76218027106E-07 -1.84427409110E-07 -1.92968832950E-07 -2.01854584593E-07 -2.11097387933E-07 -2.20710420132E-07 -2.30707327501E-07 -2.41102241927E-07 -2.51909797874E-07 -2.63145149971E-07 -2.74823991215E-07 -2.86962571804E-07 -2.99577718626E-07 -3.12686855418E-07 -3.26308023638E-07 -3.40459904045E-07 -3.55161839043E-07 -3.70433855790E-07 -3.86296690114E-07 -4.02771811258E-07 -4.19881447482E-07 -4.37648612556E-07 -4.56097133170E-07 -4.75251677291E-07 -4.95137783514E-07 -5.15781891416E-07 -5.37211372978E-07 -5.59454565085E-07 -5.82540803154E-07 -6.06500455938E-07 -6.31364961518E-07 -6.57166864561E-07 -6.83939854858E-07 -7.11718807199E-07 -7.40539822632E-07 -7.70440271150E-07 -8.01458835859E-07 -8.33635558668E-07 -8.67011887575E-07 -9.01630725576E-07 -9.37536481281E-07 -9.74775121271E-07 -1.01339422428E-06 -1.05344303724E-06 -1.09497253327E-06 -1.13803547169E-06 -1.18268646009E-06 -1.22898201855E-06 -1.27698064608E-06 -1.32674288939E-06 -1.37833141402E-06 -1.43181107788E-06 -1.48724900745E-06 -1.54471467649E-06 -1.60427998760E-06 -1.66601935646E-06 -1.73000979910E-06 -1.79633102216E-06 -1.86506551623E-06 -1.93629865246E-06 -2.01011878250E-06 -2.08661734190E-06 -2.16588895709E-06 -2.24803155602E-06 -2.33314648268E-06 -2.42133861557E-06 -2.51271649023E-06 -2.60739242604E-06 -2.70548265738E-06 -2.80710746936E-06 -2.91239133820E-06 -3.02146307649E-06 -3.13445598349E-06 -3.25150800053E-06 -3.37276187193E-06 -3.49836531133E-06 -3.62847117388E-06 -3.76323763436E-06 -3.90282837137E-06 -4.04741275799E-06 -4.19716605902E-06 -4.35226963491E-06 -4.51291115295E-06 -4.67928480551E-06 -4.85159153605E-06 -5.03003927278E-06 -5.21484317045E-06 -5.40622586050E-06 -5.60441770983E-06 -5.80965708854E-06 -6.02219064684E-06 -6.24227360166E-06 -6.47017003301E-06 -6.70615319068E-06 -6.95050581149E-06 -7.20352044751E-06 -7.46549980557E-06 -7.73675709860E-06 -8.01761640899E-06 -8.30841306452E-06 -8.60949402735E-06 -8.92121829636E-06 -9.24395732337E-06 -9.57809544384E-06 -9.92403032227E-06 -1.02821734132E-05 -1.06529504378E-05 -1.10368018774E-05 -1.14341834834E-05 -1.18455668057E-05 -1.22714397380E-05 -1.27123070835E-05 -1.31686911393E-05 -1.36411323003E-05 -1.41301896856E-05 -1.46364417853E-05 -1.51604871294E-05 -1.57029449813E-05 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